Molecular views on mechanisms of Brønsted acid-catalyzed reactions in zeolites

C Chizallet, C Bouchy, K Larmier… - Chemical …, 2023 - ACS Publications
The Brønsted acidity of proton-exchanged zeolites has historically led to the most impactful
applications of these materials in heterogeneous catalysis, mainly in the fields of …

[HTML][HTML] The ONIOM method and its applications

LW Chung, WMC Sameera, R Ramozzi… - Chemical …, 2015 - ACS Publications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

Advances in theory and their application within the field of zeolite chemistry

V Van Speybroeck, K Hemelsoet, L Joos… - Chemical Society …, 2015 - pubs.rsc.org
Zeolites are versatile and fascinating materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …

Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations

W Chen, X Yi, Z Liu, X Tang, A Zheng - Chemical Society Reviews, 2022 - pubs.rsc.org
Acid-catalyzed reactions inside zeolites are one type of broadly applied industrial reactions,
where carbocations are the most common intermediates of these reaction processes …

Density functional theory (DFT) study to unravel the catalytic properties of M-exchanged MFI,(M= Be, Co, Cu, Mg, Mn, Zn) for the conversion of methane and carbon …

BD Montejo-Valencia, YJ Pagán-Torres… - ACS …, 2017 - ACS Publications
The conversion of greenhouse gases, such as CO2 and CH4, to value chemicals is a major
challenge, because of the high stability of both molecules. In this study, density functional …

On the origin of the difference between type A and type B skeletal isomerization of alkenes catalyzed by zeolites: The crucial input of ab initio molecular dynamics

J Rey, A Gomez, P Raybaud, C Chizallet, T Bučko - Journal of catalysis, 2019 - Elsevier
Alkene skeletal isomerization elementary steps catalyzed by acid zeolites are key reactions
in refining, petrochemistry and biomass conversion. We unravel the atomic-scale origin of …

Mechanistic insights into the formation of butene isomers from 1-butanol in H-ZSM-5: DFT based microkinetic modelling

M John, K Alexopoulos, MF Reyniers… - Catalysis Science & …, 2017 - pubs.rsc.org
Besides being a renewable energy source, the catalytic conversion of bio-alcohols can
serve as a sustainable means of producing high-value chemicals. Butenes produced by …

Ultrathin nanosheets of aluminosilicate FER zeolites synthesized in the presence of a sole small organic ammonium

H Xu, W Chen, G Zhang, P Wei, Q Wu, L Zhu… - Journal of Materials …, 2019 - pubs.rsc.org
Ultrathin nanosheets (6–8 nm) of aluminosilicate FER zeolites have been successfully
synthesized using a sole small organic ammonium (N, N-diethyl-cis-2, 6-dimethyl …

Direct synthesis of hierarchical ferrierite nanosheet assemblies via an organosilane template approach and determination of their catalytic activity

P Wuamprakhon, C Wattanakit, C Warakulwit… - Microporous and …, 2016 - Elsevier
Hierarchical ferrierite (FER) nanosheet assemblies with a ball-shaped morphology were
prepared via a direct hydrothermal synthesis by using an organosilane surfactant, 3 …

Slight channel difference influences the reaction pathway of methanol-to-olefins conversion over acidic H-ZSM-22 and H-ZSM-12 zeolites

Y Chu, X Sun, X Yi, L Ding, A Zheng… - Catalysis Science & …, 2015 - pubs.rsc.org
The methanol to olefins (MTO) process, in which low-value carbon-rich feedstocks are
converted to value-added petrochemical products, is one of the most prominent alternatives …